[2-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-[(3,4-difluorophenyl)sulfonylamino]propanoate

C21H26F2N2O6S — CID 55322400

IUPAC[2-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-[(3,4-difluorophenyl)sulfonylamino]propanoate
SMILESCOCC(C)n1c(C)cc(C(=O)COC(=O)CCNS(=O)(=O)c2ccc(F)c(F)c2)c1C
InChIInChI=1S/C21H26F2N2O6S/c1-13-9-17(15(3)25(13)14(2)11-30-4)20(26)12-31-21(27)7-8-24-32(28,29)16-5-6-18(22)19(23)10-16/h5-6,9-10,14,24H,7-8,11-12H2,1-4H3
InChIKeyKUZQVGOWYOLXNV-UHFFFAOYSA-N
MW472.51 g/mol
LogP2.69
Rot. Bonds11

About [2-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-[(3,4-difluorophenyl)sulfonylamino]propanoate

[2-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-[(3,4-difluorophenyl)sulfonylamino]propanoate (PubChem CID 55322400) has the molecular formula C21H26F2N2O6S and a molecular weight of 472.51 g/mol. Its IUPAC name is [2-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-[(3,4-difluorophenyl)sulfonylamino]propanoate.

Molecular Properties

Compound Name[2-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-[(3,4-difluorophenyl)sulfonylamino]propanoate
PubChem CID55322400
Molecular FormulaC21H26F2N2O6S
Molecular Weight472.51 g/mol
Exact Mass472.15
IUPAC Name[2-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-[(3,4-difluorophenyl)sulfonylamino]propanoate
SMILESCOCC(C)n1c(C)cc(C(=O)COC(=O)CCNS(=O)(=O)c2ccc(F)c(F)c2)c1C
InChIInChI=1S/C21H26F2N2O6S/c1-13-9-17(15(3)25(13)14(2)11-30-4)20(26)12-31-21(27)7-8-24-32(28,29)16-5-6-18(22)19(23)10-16/h5-6,9-10,14,24H,7-8,11-12H2,1-4H3
InChIKeyKUZQVGOWYOLXNV-UHFFFAOYSA-N
XLogP2.69
TPSA103.70 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.51
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[2-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-[(4-methylphenyl)sulfonylamino]propanoate
CID 42967356
[2-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-oxoethyl] 2-[(3,4-dimethylphenyl)sulfonylamino]acetate
CID 7569974
[2-[1-[(2R)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-(3-fluoro-4-methoxyphenyl)acetate
CID 8667527
[(2R)-1-(2-methoxyethylamino)-1-oxopropan-2-yl] 3-[(3,4-difluorophenyl)sulfonylamino]propanoate
CID 8954623
[2-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-[3-(trifluoromethyl)pyrazol-1-yl]acetate
CID 55312423
[2-[1-[(2R)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-(3,4-dimethoxyphenyl)acetate
CID 7766210
[2-[1-[(2R)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-pyrrolidin-1-ylsulfonylbenzoate
CID 2410439
[2-[1-[(2R)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-methylsulfonylbenzoate
CID 7724709
[2-[1-[(2R)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-[(4-methoxybenzoyl)amino]acetate
CID 8788071
[2-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-(2-nitrophenyl)acetate
CID 46817318
[2-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-fluoro-3-morpholin-4-ylsulfonylbenzoate
CID 42967253
[2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 3-(benzenesulfonamido)propanoate
CID 7909281

Frequently Asked Questions

What is the IUPAC name of [2-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-[(3,4-difluorophenyl)sulfonylamino]propanoate?
The IUPAC name of [2-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-[(3,4-difluorophenyl)sulfonylamino]propanoate (CID 55322400) is [2-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-[(3,4-difluorophenyl)sulfonylamino]propanoate.
What is the SMILES notation for [2-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-[(3,4-difluorophenyl)sulfonylamino]propanoate?
The canonical SMILES for [2-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-[(3,4-difluorophenyl)sulfonylamino]propanoate is COCC(C)n1c(C)cc(C(=O)COC(=O)CCNS(=O)(=O)c2ccc(F)c(F)c2)c1C.
What is the InChIKey of [2-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-[(3,4-difluorophenyl)sulfonylamino]propanoate?
The InChIKey is KUZQVGOWYOLXNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26F2N2O6S/c1-13-9-17(15(3)25(13)14(2)11-30-4)20(26)12-31-21(27)7-8-24-32(28,29)16-5-6-18(22)19(23)10-16/h5-6,9-10,14,24H,7-8,11-12H2,1-4H3.
What are the key properties of [2-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-[(3,4-difluorophenyl)sulfonylamino]propanoate?
[2-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-[(3,4-difluorophenyl)sulfonylamino]propanoate has a molecular weight of 472.51 g/mol, XLogP of 2.69, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-[(3,4-difluorophenyl)sulfonylamino]propanoate is sourced from PubChem (CID 55322400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).